3-amino-3-[4-(methoxycarbonyl)phenyl]propanoic acid

• ChemBase ID: 40570
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(C(=O)O)C(c1ccc(C(=O)OC)cc1)N
• Canonical SMILES: COC(=O)c1ccc(cc1)C(CC(=O)O)N
• InChI: InChI=1S/C11H13NO4/c1-16-11(15)8-4-2-7(3-5-8)9(12)6-10(13)14/h2-5,9H,6,12H2,1H3,(H,13,14)
• InChIKey: MQDNHGACHBBMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[4-(methoxycarbonyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[4-(methoxycarbonyl)phenyl]propanoic acid
• Synonyms: 3-amino-3-[4-(methoxycarbonyl)phenyl]propanoic acid; 3-Amino-3-[4-(methoxycarbonyl)phenyl]-propanoic acid

Database IDs

• MDL Number: MFCD03002438
• PubChem SID: 162045333
• PubChem CID: 2763549

CALCULATED PROPERTIES

• Acid pKa: 3.096468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3867359
• LogD (pH = 7.4): -1.3874048
• Log P: -1.3858224
• Molar Refractivity: 57.0109 cm^3
• Polarizability: 22.346218 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232 °C; 230-232°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%